4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrazole

C11H11ClN2O2S — CID 121222470

IUPAC4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrazole
SMILESCc1ccc(S(=O)(=O)n2cc(CCl)cn2)cc1
InChIInChI=1S/C11H11ClN2O2S/c1-9-2-4-11(5-3-9)17(15,16)14-8-10(6-12)7-13-14/h2-5,7-8H,6H2,1H3
InChIKeySDEQLHDRVWVMIJ-UHFFFAOYSA-N
MW270.74 g/mol
LogP2.17
Rot. Bonds3

About 4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrazole

4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrazole (PubChem CID 121222470) has the molecular formula C11H11ClN2O2S and a molecular weight of 270.74 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrazole
PubChem CID121222470
Molecular FormulaC11H11ClN2O2S
Molecular Weight270.74 g/mol
Exact Mass270.02
IUPAC Name4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrazole
SMILESCc1ccc(S(=O)(=O)n2cc(CCl)cn2)cc1
InChIInChI=1S/C11H11ClN2O2S/c1-9-2-4-11(5-3-9)17(15,16)14-8-10(6-12)7-13-14/h2-5,7-8H,6H2,1H3
InChIKeySDEQLHDRVWVMIJ-UHFFFAOYSA-N
XLogP2.17
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-(chloromethyl)-1-(4-methylphenyl)sulfonylindole
CID 14882501
4-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindazole
CID 133058893
2-(4-methylphenyl)-1-(4-methylphenyl)sulfonylimidazole
CID 110537991
4-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrazole
CID 68743668
5-chloro-1-(4-methylphenyl)sulfonylpyridin-2-one
CID 121008382
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
3-methyl-4-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole
CID 175313676
2,3-dimethyl-1-(4-methylphenyl)sulfonylpyrrole
CID 102326520
6-(chloromethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridine
CID 101384668
dichloromethane;1-methyl-4-methylsulfonylbenzene
CID 175095378
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
1-(2,4-dimethylphenyl)sulfonyl-4-methylpyrazole
CID 22771646

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrazole?
The IUPAC name of 4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrazole (CID 121222470) is 4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrazole.
What is the SMILES notation for 4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrazole?
The canonical SMILES for 4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrazole is Cc1ccc(S(=O)(=O)n2cc(CCl)cn2)cc1.
What is the InChIKey of 4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrazole?
The InChIKey is SDEQLHDRVWVMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2S/c1-9-2-4-11(5-3-9)17(15,16)14-8-10(6-12)7-13-14/h2-5,7-8H,6H2,1H3.
What are the key properties of 4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrazole?
4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrazole has a molecular weight of 270.74 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrazole is sourced from PubChem (CID 121222470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).